Molecular Docking of Red Betel Leaf Bioactive Compounds (Piper crocatum) as Lipoxygenase Inhibitor

Fernanda Chairunisa; Mega Safithri; Dimas Andrianto; Rini Kurniasih; Riyan Alifbi Putera Irsal

doi:10.24198/ijpst.v10i2.38934

Molecular Docking of Red Betel Leaf Bioactive Compounds (Piper crocatum) as Lipoxygenase Inhibitor

Fernanda Chairunisa, Mega Safithri, Dimas Andrianto, Rini Kurniasih, Riyan Alifbi Putera Irsal

Abstrak

Degenerative diseases occurred due to several risk factors that are directly related to inflammation
which affected several diseases such as coronary heart disease (CHD) and diabetes. One of the
inflammatory causative agents is leukotrienes produced by the lipoxygenase enzyme (LOX) so that
it takes anti-inflammatory drugs made from herbal plants. Red betel leaf (Piper crocatum) potentially
inhibited the lipoxygenase enzyme because it contains potential phytochemical compounds such
as alkaloids, flavonoids, eugenol, saponins, and tannins. This research aimed to test the inhibition
of active compounds from extract and fractions of red betel leaves that have the best inhibition for
lipoxygenase enzymes causing malondialdehyde formed through molecular docking simulations. This
research used lipoxygenase enzyme as receptor (PRB code: 4NRE), C8E as natural ligand and active
compound from extract and fractions of red betel leaves as a ligand. The highest inhibition regarded to
Nandrolone phenylpropionate and Sofalcone ligand with -10.4 kcal/mol and -9.1 kcal/mol of affinity
energy. Amino acid residues that played a role in ligand and receptor interaction were HIS373 and
HIS378. The receptor structure with the best ligands was declared stable based on molecular dynamics
simulations.

Kata Kunci

Inflammation, Lipoxygenase, Molekular docking, Red betel leaf

Teks Lengkap:

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Referensi

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DOI: https://doi.org/10.24198/ijpst.v10i2.38934